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All results from a given calculation for CH2Cl2 (Methylene chloride)

using model chemistry: MP4/Sadlej_pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/Sadlej_pVTZ
 hartrees
Energy at 0K-958.544029
Energy at 298.15K 
HF Energy-958.048999
Nuclear repulsion energy132.491668
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4/Sadlej_pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3083 3083        
2 A1 1436 1436        
3 A1 711 711        
4 A1 280 280        
5 A2 1159 1159        
6 B1 3178 3178        
7 B1 885 885        
8 B2 1263 1263        
9 B2 768 768        

Unscaled Zero Point Vibrational Energy (zpe) 6380.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6380.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP4/Sadlej_pVTZ
ABC
1.04024 0.10712 0.09904

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/Sadlej_pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.782
H2 -0.914 0.000 1.396
H3 0.914 0.000 1.396
Cl4 0.000 1.492 -0.220
Cl5 0.000 -1.492 -0.220

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.10151.10151.79701.7970
H21.10151.82902.38182.3818
H31.10151.82902.38182.3818
Cl41.79702.38182.38182.9841
Cl51.79702.38182.38182.9841

picture of Methylene chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.236 H2 C1 Cl4 108.102
H2 C1 Cl5 108.102 H3 C1 Cl4 108.102
H3 C1 Cl5 108.102 Cl4 C1 Cl5 112.255
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability